N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide

C24H28ClN3O3 — CID 16974070

IUPACN-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
SMILESCc1cc(OCCCn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C24H28ClN3O3/c1-16-13-18(14-17(2)23(16)25)30-12-6-10-28-20-8-4-3-7-19(20)27-22(28)15-26-24(29)21-9-5-11-31-21/h3-4,7-8,13-14,21H,5-6,9-12,15H2,1-2H3,(H,26,29)
InChIKeyQHGYQBCEVMNBIM-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.57
Rot. Bonds8

About N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide

N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide (PubChem CID 16974070) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
PubChem CID16974070
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
SMILESCc1cc(OCCCn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C24H28ClN3O3/c1-16-13-18(14-17(2)23(16)25)30-12-6-10-28-20-8-4-3-7-19(20)27-22(28)15-26-24(29)21-9-5-11-31-21/h3-4,7-8,13-14,21H,5-6,9-12,15H2,1-2H3,(H,26,29)
InChIKeyQHGYQBCEVMNBIM-UHFFFAOYSA-N
XLogP4.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974054
N-[2-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 16975361
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974101
N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 16975415
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994547
N-[(1-dodecylbenzimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 16973996
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974106
N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006686
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008370
N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981845
N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007160
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974025

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide (CID 16974070) is N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide is Cc1cc(OCCCn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide?
The InChIKey is QHGYQBCEVMNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-16-13-18(14-17(2)23(16)25)30-12-6-10-28-20-8-4-3-7-19(20)27-22(28)15-26-24(29)21-9-5-11-31-21/h3-4,7-8,13-14,21H,5-6,9-12,15H2,1-2H3,(H,26,29).
What are the key properties of N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide?
N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 16974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).